[3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine

C10H16N4 — CID 89242287

IUPAC[3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine
SMILESNCC1=CN(CC2=CCCC=C2)NN1
InChIInChI=1S/C10H16N4/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h2,4-5,8,12-13H,1,3,6-7,11H2
InChIKeyTVCXBOUGNTYXEN-UHFFFAOYSA-N
MW192.27 g/mol
LogP0.39
Rot. Bonds3

About [3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine

[3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine (PubChem CID 89242287) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is [3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine
PubChem CID89242287
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name[3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine
SMILESNCC1=CN(CC2=CCCC=C2)NN1
InChIInChI=1S/C10H16N4/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h2,4-5,8,12-13H,1,3,6-7,11H2
InChIKeyTVCXBOUGNTYXEN-UHFFFAOYSA-N
XLogP0.39
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine?
The IUPAC name of [3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine (CID 89242287) is [3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine.
What is the SMILES notation for [3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine?
The canonical SMILES for [3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine is NCC1=CN(CC2=CCCC=C2)NN1.
What is the InChIKey of [3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine?
The InChIKey is TVCXBOUGNTYXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4/c11-6-10-8-14(13-12-10)7-9-4-2-1-3-5-9/h2,4-5,8,12-13H,1,3,6-7,11H2.
What are the key properties of [3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine?
[3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine has a molecular weight of 192.27 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexa-1,5-dien-1-ylmethyl)-1,2-dihydrotriazol-5-yl]methanamine is sourced from PubChem (CID 89242287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).