6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide

C20H22N6OS — CID 139360333

IUPAC6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide
SMILESCc1ncc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc1C1CC1
InChIInChI=1S/C20H22N6OS/c1-12-18(14-7-8-14)24-17(10-21-12)19(27)23-16-6-4-5-15(9-16)13(2)28-20-25-22-11-26(20)3/h4-6,9-11,13-14H,7-8H2,1-3H3,(H,23,27)/t13-/m0/s1
InChIKeyANDBJLRLQXRQRG-ZDUSSCGKSA-N
MW394.50 g/mol
LogP3.90
Rot. Bonds6

About 6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide

6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide (PubChem CID 139360333) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide
PubChem CID139360333
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide
SMILESCc1ncc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc1C1CC1
InChIInChI=1S/C20H22N6OS/c1-12-18(14-7-8-14)24-17(10-21-12)19(27)23-16-6-4-5-15(9-16)13(2)28-20-25-22-11-26(20)3/h4-6,9-11,13-14H,7-8H2,1-3H3,(H,23,27)/t13-/m0/s1
InChIKeyANDBJLRLQXRQRG-ZDUSSCGKSA-N
XLogP3.90
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide (CID 139360333) is 6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide is Cc1ncc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc1C1CC1.
What is the InChIKey of 6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide?
The InChIKey is ANDBJLRLQXRQRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-12-18(14-7-8-14)24-17(10-21-12)19(27)23-16-6-4-5-15(9-16)13(2)28-20-25-22-11-26(20)3/h4-6,9-11,13-14H,7-8H2,1-3H3,(H,23,27)/t13-/m0/s1.
What are the key properties of 6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide?
6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 139360333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).