3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole

C18H34N6 — CID 162010980

IUPAC3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole
SMILESCc1nnc(C(C)C)n1C(C)C.Cc1nnc(C(C)C)n1C(C)C
InChIInChI=1S/2C9H17N3/c2*1-6(2)9-11-10-8(5)12(9)7(3)4/h2*6-7H,1-5H3
InChIKeyYTLUDNCVKZXPFP-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.58
Rot. Bonds4

About 3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole

3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole (PubChem CID 162010980) has the molecular formula C18H34N6 and a molecular weight of 334.51 g/mol. Its IUPAC name is 3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole
PubChem CID162010980
Molecular FormulaC18H34N6
Molecular Weight334.51 g/mol
Exact Mass334.28
IUPAC Name3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole
SMILESCc1nnc(C(C)C)n1C(C)C.Cc1nnc(C(C)C)n1C(C)C
InChIInChI=1S/2C9H17N3/c2*1-6(2)9-11-10-8(5)12(9)7(3)4/h2*6-7H,1-5H3
InChIKeyYTLUDNCVKZXPFP-UHFFFAOYSA-N
XLogP4.58
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butan-1-amine
CID 61376856
2-methoxy-1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 81081213
3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 115399043
1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine
CID 61378601
(1R)-1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-3-methylsulfanylpropan-1-amine
CID 104910664
(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-thiophen-2-ylmethanamine
CID 115285740
(1S)-1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-3-phenylpropan-1-amine
CID 104983678
(1S)-2-(1H-imidazol-5-yl)-1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104895409
3-methyl-5-propan-2-yl-4-(1-pyrrolidin-2-ylbutan-2-yl)-1,2,4-triazole
CID 71048624
4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole
CID 118614370
3,4-di(propan-2-yl)-1H-1,2,4-triazol-5-one
CID 158551447
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole
CID 19716025

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole (CID 162010980) is 3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole is Cc1nnc(C(C)C)n1C(C)C.Cc1nnc(C(C)C)n1C(C)C.
What is the InChIKey of 3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole?
The InChIKey is YTLUDNCVKZXPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H17N3/c2*1-6(2)9-11-10-8(5)12(9)7(3)4/h2*6-7H,1-5H3.
What are the key properties of 3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole?
3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole has a molecular weight of 334.51 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 162010980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).