1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide

C22H22ClN7O3S — CID 145190984

IUPAC1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)C(C)Cc2ncc(Cl)cn2)nnc1-c1cccnc1
InChIInChI=1S/C22H22ClN7O3S/c1-14(10-19-25-12-16(23)13-26-19)34(31)29-22-28-27-21(15-6-5-9-24-11-15)30(22)20-17(32-2)7-4-8-18(20)33-3/h4-9,11-14H,10H2,1-3H3,(H,28,29)
InChIKeyHBKKQPQGNQNSRX-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.50
Rot. Bonds9

About 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide (PubChem CID 145190984) has the molecular formula C22H22ClN7O3S and a molecular weight of 499.98 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide
PubChem CID145190984
Molecular FormulaC22H22ClN7O3S
Molecular Weight499.98 g/mol
Exact Mass499.12
IUPAC Name1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)C(C)Cc2ncc(Cl)cn2)nnc1-c1cccnc1
InChIInChI=1S/C22H22ClN7O3S/c1-14(10-19-25-12-16(23)13-26-19)34(31)29-22-28-27-21(15-6-5-9-24-11-15)30(22)20-17(32-2)7-4-8-18(20)33-3/h4-9,11-14H,10H2,1-3H3,(H,28,29)
InChIKeyHBKKQPQGNQNSRX-UHFFFAOYSA-N
XLogP3.50
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701337
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfinamide
CID 145191512
(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 175562479
(1S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)ethanesulfinamide
CID 155481636
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771243
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methanesulfinamide
CID 163572151
4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S)-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfanyl-1,2,4-triazol-3-amine
CID 155481724
4-(2,6-dimethoxyphenyl)-N-[3-(5-methylpyrazin-2-yl)butan-2-ylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-3-amine
CID 145190897
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134541995
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701403
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 122701866
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701400

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide?
The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide (CID 145190984) is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide.
What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide?
The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide is COc1cccc(OC)c1-n1c(NS(=O)C(C)Cc2ncc(Cl)cn2)nnc1-c1cccnc1.
What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide?
The InChIKey is HBKKQPQGNQNSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O3S/c1-14(10-19-25-12-16(23)13-26-19)34(31)29-22-28-27-21(15-6-5-9-24-11-15)30(22)20-17(32-2)7-4-8-18(20)33-3/h4-9,11-14H,10H2,1-3H3,(H,28,29).
What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide?
1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide has a molecular weight of 499.98 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]propane-2-sulfinamide is sourced from PubChem (CID 145190984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).