2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide

C9H13N5O — CID 62118665

IUPAC2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCCC(C#N)C(=O)NCc1nncn1C
InChIInChI=1S/C9H13N5O/c1-3-7(4-10)9(15)11-5-8-13-12-6-14(8)2/h6-7H,3,5H2,1-2H3,(H,11,15)
InChIKeyCRFNLAQNKIIWEY-UHFFFAOYSA-N
MW207.24 g/mol
LogP-0.02
Rot. Bonds4

About 2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide

2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide (PubChem CID 62118665) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide.

Molecular Properties

Compound Name2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
PubChem CID62118665
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
SMILESCCC(C#N)C(=O)NCc1nncn1C
InChIInChI=1S/C9H13N5O/c1-3-7(4-10)9(15)11-5-8-13-12-6-14(8)2/h6-7H,3,5H2,1-2H3,(H,11,15)
InChIKeyCRFNLAQNKIIWEY-UHFFFAOYSA-N
XLogP-0.02
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea
CID 115583353
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate
CID 64669570
2-(azetidin-3-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 116676800
2-(2-aminophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 61140363
3-amino-2,2-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylidenepropanamide
CID 62116986
2-amino-2-(4-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 106151661
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide
CID 55037656
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
CID 61164027
6-(ethylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridazine-3-carboxamide
CID 62180418
2-cycloheptyloxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 71970064

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The IUPAC name of 2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide (CID 62118665) is 2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide.
What is the SMILES notation for 2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The canonical SMILES for 2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide is CCC(C#N)C(=O)NCc1nncn1C.
What is the InChIKey of 2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
The InChIKey is CRFNLAQNKIIWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-3-7(4-10)9(15)11-5-8-13-12-6-14(8)2/h6-7H,3,5H2,1-2H3,(H,11,15).
What are the key properties of 2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide?
2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide has a molecular weight of 207.24 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butanamide is sourced from PubChem (CID 62118665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).