(4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride

C6H14Cl2N4 — CID 50988294

IUPAC(4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
SMILESCC(C)n1cnnc1CN.Cl.Cl
InChIInChI=1S/C6H12N4.2ClH/c1-5(2)10-4-8-9-6(10)3-7;;/h4-5H,3,7H2,1-2H3;2*1H
InChIKeyBTNVGQOODXFKDC-UHFFFAOYSA-N
MW213.11 g/mol
LogP1.16
Rot. Bonds2

About (4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride

(4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride (PubChem CID 50988294) has the molecular formula C6H14Cl2N4 and a molecular weight of 213.11 g/mol. Its IUPAC name is (4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride.

Molecular Properties

Compound Name(4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
PubChem CID50988294
Molecular FormulaC6H14Cl2N4
Molecular Weight213.11 g/mol
Exact Mass212.06
IUPAC Name(4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride
SMILESCC(C)n1cnnc1CN.Cl.Cl
InChIInChI=1S/C6H12N4.2ClH/c1-5(2)10-4-8-9-6(10)3-7;;/h4-5H,3,7H2,1-2H3;2*1H
InChIKeyBTNVGQOODXFKDC-UHFFFAOYSA-N
XLogP1.16
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methyl-4H-1,2,4-triazol-3-yl)methanamine
CID 21744036
8-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 66846312
methyl(((4-(propan-2-yl)-4H-1,2,4-triazol-3-yl)methyl))amine
CID 16763501
alpha,4-Dimethyl-4H-1,2,4-triazole-3-methanamine
CID 16766592
methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine
CID 23005312
1-(1-Methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine
CID 45791132
(1-methyl-1H-1,2,4-triazol-3-yl)methanamine hydrochloride
CID 18314526
(1-methyl-1H-1,2,4-triazol-5-yl)methanamine
CID 18330011
(4-ethyl-4H-1,2,4-triazol-3-yl)methanamine
CID 24695936
1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methylmethanamine
CID 28064104
(dimethyl-4H-1,2,4-triazol-3-yl)methanamine
CID 43524624
N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]cyclopentanamine
CID 50954666

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
The IUPAC name of (4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride (CID 50988294) is (4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride.
What is the SMILES notation for (4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
The canonical SMILES for (4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride is CC(C)n1cnnc1CN.Cl.Cl.
What is the InChIKey of (4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
The InChIKey is BTNVGQOODXFKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.2ClH/c1-5(2)10-4-8-9-6(10)3-7;;/h4-5H,3,7H2,1-2H3;2*1H.
What are the key properties of (4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride?
(4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride has a molecular weight of 213.11 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-1,2,4-triazol-3-yl)methanamine;dihydrochloride is sourced from PubChem (CID 50988294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).