4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine

C14H26N4 — CID 106282309

IUPAC4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine
SMILESCCCC1CCCC(NC(C)c2ncn[nH]2)CC1
InChIInChI=1S/C14H26N4/c1-3-5-12-6-4-7-13(9-8-12)17-11(2)14-15-10-16-18-14/h10-13,17H,3-9H2,1-2H3,(H,15,16,18)
InChIKeyHRRYMBCTYMLCQK-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.20
Rot. Bonds5

About 4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine

4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine (PubChem CID 106282309) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is 4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine
PubChem CID106282309
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine
SMILESCCCC1CCCC(NC(C)c2ncn[nH]2)CC1
InChIInChI=1S/C14H26N4/c1-3-5-12-6-4-7-13(9-8-12)17-11(2)14-15-10-16-18-14/h10-13,17H,3-9H2,1-2H3,(H,15,16,18)
InChIKeyHRRYMBCTYMLCQK-UHFFFAOYSA-N
XLogP3.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-propyl-N-(1-pyridin-4-ylethyl)cycloheptan-1-amine
CID 65087218
4-propyl-N-[1-(2H-tetrazol-5-yl)ethyl]cycloheptan-1-amine
CID 65091708
4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 112753670
4-propyl-N-(1-pyridin-3-ylethyl)cycloheptan-1-amine
CID 65087116
1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine
CID 106281595
N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine
CID 65091642
3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 106282338
N-(3,3-dimethylbutan-2-yl)-4-propylcycloheptan-1-amine
CID 113457752
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine
CID 81365897
N-(cyclooctylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 114207826
1-methylsulfonyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine
CID 114239296
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexan-1-amine
CID 106281859

Frequently Asked Questions

What is the IUPAC name of 4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine?
The IUPAC name of 4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine (CID 106282309) is 4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine?
The canonical SMILES for 4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine is CCCC1CCCC(NC(C)c2ncn[nH]2)CC1.
What is the InChIKey of 4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine?
The InChIKey is HRRYMBCTYMLCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-3-5-12-6-4-7-13(9-8-12)17-11(2)14-15-10-16-18-14/h10-13,17H,3-9H2,1-2H3,(H,15,16,18).
What are the key properties of 4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine?
4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine has a molecular weight of 250.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 106282309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).