N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide

C21H23N5O5S — CID 18007817

IUPACN-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCNC(=O)c1nc(SCc2cccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c2)n[nH]1
InChIInChI=1S/C21H23N5O5S/c1-22-20(28)18-24-21(26-25-18)32-11-12-6-5-7-13(8-12)19(27)23-14-9-15(29-2)17(31-4)16(10-14)30-3/h5-10H,11H2,1-4H3,(H,22,28)(H,23,27)(H,24,25,26)
InChIKeyPDLNPNDVFFDGIV-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.73
Rot. Bonds9

About N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide

N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 18007817) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID18007817
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC NameN-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCNC(=O)c1nc(SCc2cccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c2)n[nH]1
InChIInChI=1S/C21H23N5O5S/c1-22-20(28)18-24-21(26-25-18)32-11-12-6-5-7-13(8-12)19(27)23-14-9-15(29-2)17(31-4)16(10-14)30-3/h5-10H,11H2,1-4H3,(H,22,28)(H,23,27)(H,24,25,26)
InChIKeyPDLNPNDVFFDGIV-UHFFFAOYSA-N
XLogP2.73
TPSA127.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
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3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
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CID 20597395
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CID 7741667
methyl 3-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7538554
N-[3-[(4-amino-3-pyridinyl)sulfanylmethyl]phenyl]-3,4,5-trimethoxybenzamide
CID 143409558
3-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 8708321
3-[2-[[ethylamino-(3,4,5-trimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
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3-(methylsulfanylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
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4-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide (CID 18007817) is N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide is CNC(=O)c1nc(SCc2cccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)c2)n[nH]1.
What is the InChIKey of N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is PDLNPNDVFFDGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-22-20(28)18-24-21(26-25-18)32-11-12-6-5-7-13(8-12)19(27)23-14-9-15(29-2)17(31-4)16(10-14)30-3/h5-10H,11H2,1-4H3,(H,22,28)(H,23,27)(H,24,25,26).
What are the key properties of N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide?
N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[3-[(3,4,5-trimethoxyphenyl)carbamoyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 18007817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).