N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

C16H16FN5O — CID 129403357

IUPACN-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H](C#N)C2CC2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C16H16FN5O/c1-10-15(16(23)19-14(8-18)12-4-5-12)20-21-22(10)9-11-2-6-13(17)7-3-11/h2-3,6-7,12,14H,4-5,9H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyVIFXJCAFIILWDO-AWEZNQCLSA-N
MW313.34 g/mol
LogP1.81
Rot. Bonds5

About N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide

N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 129403357) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID129403357
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC NameN-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H](C#N)C2CC2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C16H16FN5O/c1-10-15(16(23)19-14(8-18)12-4-5-12)20-21-22(10)9-11-2-6-13(17)7-3-11/h2-3,6-7,12,14H,4-5,9H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyVIFXJCAFIILWDO-AWEZNQCLSA-N
XLogP1.81
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide (CID 129403357) is N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)N[C@@H](C#N)C2CC2)nnn1Cc1ccc(F)cc1.
What is the InChIKey of N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is VIFXJCAFIILWDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-10-15(16(23)19-14(8-18)12-4-5-12)20-21-22(10)9-11-2-6-13(17)7-3-11/h2-3,6-7,12,14H,4-5,9H2,1H3,(H,19,23)/t14-/m0/s1.
What are the key properties of N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide?
N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 313.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyano(cyclopropyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 129403357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).