5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide

C15H15N7O2S — CID 1242575

IUPAC5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide
SMILESCn1ccnc1SCC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O
InChIInChI=1S/C15H15N7O2S/c1-21-8-7-17-15(21)25-9-11(23)18-14-12(13(16)24)19-22(20-14)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,16,24)(H,18,20,23)
InChIKeyOUDHNEYFKFFAKQ-UHFFFAOYSA-N
MW357.40 g/mol
LogP0.83
Rot. Bonds6

About 5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide

5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide (PubChem CID 1242575) has the molecular formula C15H15N7O2S and a molecular weight of 357.40 g/mol. Its IUPAC name is 5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound Name5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide
PubChem CID1242575
Molecular FormulaC15H15N7O2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide
SMILESCn1ccnc1SCC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O
InChIInChI=1S/C15H15N7O2S/c1-21-8-7-17-15(21)25-9-11(23)18-14-12(13(16)24)19-22(20-14)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,16,24)(H,18,20,23)
InChIKeyOUDHNEYFKFFAKQ-UHFFFAOYSA-N
XLogP0.83
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide?
The IUPAC name of 5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide (CID 1242575) is 5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for 5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for 5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide is Cn1ccnc1SCC(=O)Nc1nn(-c2ccccc2)nc1C(N)=O.
What is the InChIKey of 5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide?
The InChIKey is OUDHNEYFKFFAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O2S/c1-21-8-7-17-15(21)25-9-11(23)18-14-12(13(16)24)19-22(20-14)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,16,24)(H,18,20,23).
What are the key properties of 5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide?
5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide has a molecular weight of 357.40 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 1242575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).