1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine

C12H20N6 — CID 75446845

IUPAC1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine
SMILESCCCn1cc(NC(C)CCn2cncn2)cn1
InChIInChI=1S/C12H20N6/c1-3-5-17-8-12(7-14-17)16-11(2)4-6-18-10-13-9-15-18/h7-11,16H,3-6H2,1-2H3
InChIKeyYVHHQRCNNDWDBA-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.78
Rot. Bonds7

About 1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine

1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine (PubChem CID 75446845) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine.

Molecular Properties

Compound Name1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine
PubChem CID75446845
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC Name1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine
SMILESCCCn1cc(NC(C)CCn2cncn2)cn1
InChIInChI=1S/C12H20N6/c1-3-5-17-8-12(7-14-17)16-11(2)4-6-18-10-13-9-15-18/h7-11,16H,3-6H2,1-2H3
InChIKeyYVHHQRCNNDWDBA-UHFFFAOYSA-N
XLogP1.78
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 63385056
1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine
CID 53579362
(2S)-N-[(1-butyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 95156801
(2S)-N-[(1-cyclopropyltetrazol-5-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 95279080
1-(1-propan-2-ylpyrazol-4-yl)-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97941368
N-[(1-tert-butyltetrazol-5-yl)methyl]-N-ethyl-1-methylpyrazol-4-amine
CID 125422138
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-[[(2R)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 71611627
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-diamine
CID 78132823
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
CID 89651748
4-N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]-5-methyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 140662866
1-[(1R)-1-[4-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]ethyl]pyrazol-4-amine
CID 169172677
1-[1-(2,2-Difluoroethyl)pyrazol-4-yl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 71984830

Frequently Asked Questions

What is the IUPAC name of 1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine?
The IUPAC name of 1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine (CID 75446845) is 1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine.
What is the SMILES notation for 1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine?
The canonical SMILES for 1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine is CCCn1cc(NC(C)CCn2cncn2)cn1.
What is the InChIKey of 1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine?
The InChIKey is YVHHQRCNNDWDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6/c1-3-5-17-8-12(7-14-17)16-11(2)4-6-18-10-13-9-15-18/h7-11,16H,3-6H2,1-2H3.
What are the key properties of 1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine?
1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine has a molecular weight of 248.33 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-amine is sourced from PubChem (CID 75446845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).