(1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine

C10H20N4 — CID 104900412

IUPAC(1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine
SMILESCCCc1nc([C@@H](N)[C@@H](C)CC)n[nH]1
InChIInChI=1S/C10H20N4/c1-4-6-8-12-10(14-13-8)9(11)7(3)5-2/h7,9H,4-6,11H2,1-3H3,(H,12,13,14)/t7-,9-/m0/s1
InChIKeyMQUPHBNYQGRYJV-CBAPKCEASA-N
MW196.30 g/mol
LogP1.80
Rot. Bonds5

About (1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine

(1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine (PubChem CID 104900412) has the molecular formula C10H20N4 and a molecular weight of 196.30 g/mol. Its IUPAC name is (1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine.

Molecular Properties

Compound Name(1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine
PubChem CID104900412
Molecular FormulaC10H20N4
Molecular Weight196.30 g/mol
Exact Mass196.17
IUPAC Name(1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine
SMILESCCCc1nc([C@@H](N)[C@@H](C)CC)n[nH]1
InChIInChI=1S/C10H20N4/c1-4-6-8-12-10(14-13-8)9(11)7(3)5-2/h7,9H,4-6,11H2,1-3H3,(H,12,13,14)/t7-,9-/m0/s1
InChIKeyMQUPHBNYQGRYJV-CBAPKCEASA-N
XLogP1.80
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidine
CID 47003211
4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine
CID 53192491
4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine dihydrochloride
CID 47002730
1-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine
CID 61336968
4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine hydrochloride
CID 71758195
1-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 112756643
2-methyl-1-(4H-1,2,4-triazol-3-yl)propan-1-amine
CID 53964183
3-(4-aminocyclohexyl)-1H-1,2,4-triazol-5-amine
CID 61319568
1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
CID 71757605
1-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
CID 71757606
1-[5-(butan-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
CID 86775457
2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine dihydrochloride
CID 91662957

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine?
The IUPAC name of (1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine (CID 104900412) is (1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine.
What is the SMILES notation for (1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine?
The canonical SMILES for (1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine is CCCc1nc([C@@H](N)[C@@H](C)CC)n[nH]1.
What is the InChIKey of (1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine?
The InChIKey is MQUPHBNYQGRYJV-CBAPKCEASA-N. The full InChI is InChI=1S/C10H20N4/c1-4-6-8-12-10(14-13-8)9(11)7(3)5-2/h7,9H,4-6,11H2,1-3H3,(H,12,13,14)/t7-,9-/m0/s1.
What are the key properties of (1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine?
(1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine has a molecular weight of 196.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-1-(5-propyl-1H-1,2,4-triazol-3-yl)butan-1-amine is sourced from PubChem (CID 104900412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).