4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine

C20H13ClN6S2 — CID 46665728

IUPAC4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1c(Cl)cccc1-n1c(Sc2ncnc3sccc23)nnc1-c1ccncc1
InChIInChI=1S/C20H13ClN6S2/c1-12-15(21)3-2-4-16(12)27-17(13-5-8-22-9-6-13)25-26-20(27)29-19-14-7-10-28-18(14)23-11-24-19/h2-11H,1H3
InChIKeyWTFJWPWZWWZRJE-UHFFFAOYSA-N
MW436.95 g/mol
LogP5.45
Rot. Bonds4

About 4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine

4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 46665728) has the molecular formula C20H13ClN6S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is 4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID46665728
Molecular FormulaC20H13ClN6S2
Molecular Weight436.95 g/mol
Exact Mass436.03
IUPAC Name4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine
SMILESCc1c(Cl)cccc1-n1c(Sc2ncnc3sccc23)nnc1-c1ccncc1
InChIInChI=1S/C20H13ClN6S2/c1-12-15(21)3-2-4-16(12)27-17(13-5-8-22-9-6-13)25-26-20(27)29-19-14-7-10-28-18(14)23-11-24-19/h2-11H,1H3
InChIKeyWTFJWPWZWWZRJE-UHFFFAOYSA-N
XLogP5.45
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
CID 155949935
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 8911193
(2R)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 2678332
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2594837
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31096368
(2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41142132
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16532747
5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42888840
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 16532754
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55419308
4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31712517
4-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 31196224

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine (CID 46665728) is 4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine is Cc1c(Cl)cccc1-n1c(Sc2ncnc3sccc23)nnc1-c1ccncc1.
What is the InChIKey of 4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is WTFJWPWZWWZRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6S2/c1-12-15(21)3-2-4-16(12)27-17(13-5-8-22-9-6-13)25-26-20(27)29-19-14-7-10-28-18(14)23-11-24-19/h2-11H,1H3.
What are the key properties of 4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine?
4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 436.95 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 46665728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).