N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide

C14H25N5O — CID 72899620

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide
SMILESCc1nc(C)n(CCNC(=O)C2CCCCCN2C)n1
InChIInChI=1S/C14H25N5O/c1-11-16-12(2)19(17-11)10-8-15-14(20)13-7-5-4-6-9-18(13)3/h13H,4-10H2,1-3H3,(H,15,20)
InChIKeyPQHSQOUUCBPZCZ-UHFFFAOYSA-N
MW279.39 g/mol
LogP0.89
Rot. Bonds4

About N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide (PubChem CID 72899620) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide
PubChem CID72899620
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide
SMILESCc1nc(C)n(CCNC(=O)C2CCCCCN2C)n1
InChIInChI=1S/C14H25N5O/c1-11-16-12(2)19(17-11)10-8-15-14(20)13-7-5-4-6-9-18(13)3/h13H,4-10H2,1-3H3,(H,15,20)
InChIKeyPQHSQOUUCBPZCZ-UHFFFAOYSA-N
XLogP0.89
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-acetamidoethyl)-2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 53565306
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 71892934
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 71894045
2,5-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 119036946
(5S)-N-(2-amino-2-oxoethyl)-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
CID 164640172
N-(2,2-difluoroethyl)-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
CID 124038814
5-Butyl-3-[[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 166300000
1-methyl-N-[1-(3-methylbutyl)-7-oxoazepan-4-yl]-5-(trifluoromethyl)-1,2,4-triazole-3-carboxamide
CID 178278395
N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
CID 50964849
N~1~-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-L-norvalinamide
CID 118774494
N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(2-oxoazepan-1-yl)acetamide
CID 118794619
N-tert-butyl-3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
CID 124038817

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide (CID 72899620) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide is Cc1nc(C)n(CCNC(=O)C2CCCCCN2C)n1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide?
The InChIKey is PQHSQOUUCBPZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-11-16-12(2)19(17-11)10-8-15-14(20)13-7-5-4-6-9-18(13)3/h13H,4-10H2,1-3H3,(H,15,20).
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-1-methylazepane-2-carboxamide is sourced from PubChem (CID 72899620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).