1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine

C12H23N5 — CID 79560554

IUPAC1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
SMILESCC(CC1CCCCCN1)NCc1ncn[nH]1
InChIInChI=1S/C12H23N5/c1-10(14-8-12-15-9-16-17-12)7-11-5-3-2-4-6-13-11/h9-11,13-14H,2-8H2,1H3,(H,15,16,17)
InChIKeyQHSZUHXZGUEOJB-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.21
Rot. Bonds5

About 1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine

1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine (PubChem CID 79560554) has the molecular formula C12H23N5 and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
PubChem CID79560554
Molecular FormulaC12H23N5
Molecular Weight237.35 g/mol
Exact Mass237.20
IUPAC Name1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
SMILESCC(CC1CCCCCN1)NCc1ncn[nH]1
InChIInChI=1S/C12H23N5/c1-10(14-8-12-15-9-16-17-12)7-11-5-3-2-4-6-13-11/h9-11,13-14H,2-8H2,1H3,(H,15,16,17)
InChIKeyQHSZUHXZGUEOJB-UHFFFAOYSA-N
XLogP1.21
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-piperidin-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 64531785
1-pyrrolidin-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propan-2-amine
CID 106282005
N-[(4-methylphenyl)methyl]-1-piperidin-2-ylpropan-2-amine
CID 79548722
1-piperidin-2-yl-N-(thiophen-2-ylmethyl)propan-2-amine
CID 79548872
1-(azepan-2-yl)-N-[(6-methoxy-3-pyridinyl)methyl]propan-2-amine
CID 79560021
N-[1-(azepan-2-yl)propan-2-yl]-2-methylpropan-1-amine
CID 79553512
2-pyrrolidin-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 61365653
N-(1H-1,2,4-triazol-5-ylmethyl)azepane-2-carboxamide
CID 64563265
N-[(5-methylpyrazin-2-yl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 79540310
1-(azepan-2-yl)-N-[(2,4-difluorophenyl)methyl]propan-2-amine
CID 79560149
1-(azepan-2-yl)-N-[(3,4-difluorophenyl)methyl]propan-2-amine
CID 79559972
1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine
CID 79559641

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The IUPAC name of 1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine (CID 79560554) is 1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The canonical SMILES for 1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine is CC(CC1CCCCCN1)NCc1ncn[nH]1.
What is the InChIKey of 1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
The InChIKey is QHSZUHXZGUEOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5/c1-10(14-8-12-15-9-16-17-12)7-11-5-3-2-4-6-13-11/h9-11,13-14H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine?
1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine has a molecular weight of 237.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine is sourced from PubChem (CID 79560554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).