N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide

C16H27N5O — CID 72926108

IUPACN-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide
SMILESCc1n[nH]nc1C(=O)N[C@H]1CN(CC2CCC2)C[C@@H]1C(C)C
InChIInChI=1S/C16H27N5O/c1-10(2)13-8-21(7-12-5-4-6-12)9-14(13)17-16(22)15-11(3)18-20-19-15/h10,12-14H,4-9H2,1-3H3,(H,17,22)(H,18,19,20)/t13-,14+/m1/s1
InChIKeyCGUNNCSPEJTSQJ-KGLIPLIRSA-N
MW305.43 g/mol
LogP1.60
Rot. Bonds5

About N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide

N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide (PubChem CID 72926108) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide
PubChem CID72926108
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC NameN-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide
SMILESCc1n[nH]nc1C(=O)N[C@H]1CN(CC2CCC2)C[C@@H]1C(C)C
InChIInChI=1S/C16H27N5O/c1-10(2)13-8-21(7-12-5-4-6-12)9-14(13)17-16(22)15-11(3)18-20-19-15/h10,12-14H,4-9H2,1-3H3,(H,17,22)(H,18,19,20)/t13-,14+/m1/s1
InChIKeyCGUNNCSPEJTSQJ-KGLIPLIRSA-N
XLogP1.60
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyclobutylpropan-2-yl)-2-ethyl-5-methyltriazole-4-carboxamide
CID 137994643
N-[(1-isobutylpiperidin-4-yl)methyl]-5-methyl-2H-1,2,3-triazole-4-carboxamide
CID 118773788
5-methyl-N-(2-methylpropyl)-2H-triazole-4-carboxamide
CID 110691626
N-cyclopentyl-5-methyl-2H-triazole-4-carboxamide
CID 110691629
N-[3-(dimethylamino)propyl]-5-methyl-2H-triazole-4-carboxamide
CID 110691640
5-methyl-N-(3-methylbutyl)-2H-triazole-4-carboxamide
CID 110691709
5-methyl-N-pentyl-2H-triazole-4-carboxamide
CID 110691710
N-[(1-Cyclopentylpiperidin-4-YL)methyl]-5-methyl-2H-1,2,3-triazole-4-carboxamide
CID 118762176
1-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-4-(1-pyrrolidin-1-ylethyl)piperidine
CID 118763989
1-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-4-(2-pyrrolidin-1-ylethyl)piperidine
CID 118768056
N-[(1-isobutylpyrrolidin-3-yl)methyl]-N,5-dimethyl-2H-1,2,3-triazole-4-carboxamide
CID 118768465
N-[(1-Isopropylpiperidin-4-YL)methyl]-5-methyl-2H-1,2,3-triazole-4-carboxamide
CID 118769406

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide (CID 72926108) is N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide is Cc1n[nH]nc1C(=O)N[C@H]1CN(CC2CCC2)C[C@@H]1C(C)C.
What is the InChIKey of N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide?
The InChIKey is CGUNNCSPEJTSQJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27N5O/c1-10(2)13-8-21(7-12-5-4-6-12)9-14(13)17-16(22)15-11(3)18-20-19-15/h10,12-14H,4-9H2,1-3H3,(H,17,22)(H,18,19,20)/t13-,14+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide?
N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide has a molecular weight of 305.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(cyclobutylmethyl)-4-propan-2-ylpyrrolidin-3-yl]-5-methyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 72926108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).